cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate

C15H20O3 — CID 15482916

IUPACcis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
SMILESCCCCO[C@@H]1C[C@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-4-10-18-13-11-15(13,14(16)17-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyXABZZYVHRKVJPJ-HIFRSBDPSA-N
MW248.32 g/mol
LogP2.69
Rot. Bonds6

About cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate (PubChem CID 15482916) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
PubChem CID15482916
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namecis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
SMILESCCCCO[C@@H]1C[C@]1(C(=O)OC)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-4-10-18-13-11-15(13,14(16)17-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyXABZZYVHRKVJPJ-HIFRSBDPSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
CID 15467190
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
trans-methyl (1R,2S)-2-phenyl-1-(4-tributylstannylphenyl)cyclopropane-1-carboxylate
CID 11842872
trans-methyl (1S,2R)-2-(4-tert-butylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 122384881
trans-(1R,2S)-2-butoxy-1-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 70794612
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
CID 101061974
N-(3-butoxypropyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 86999291
methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
CID 15710234

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate (CID 15482916) is cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate is CCCCO[C@@H]1C[C@]1(C(=O)OC)c1ccccc1.
What is the InChIKey of cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate?
The InChIKey is XABZZYVHRKVJPJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-10-18-13-11-15(13,14(16)17-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 15482916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).